1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione

C18H14F2N2O2 — CID 69189388

IUPAC1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione
SMILESO=C1CC(=O)N(Cc2ccccc2)C(Cc2ccc(F)c(F)c2)=N1
InChIInChI=1S/C18H14F2N2O2/c19-14-7-6-13(8-15(14)20)9-16-21-17(23)10-18(24)22(16)11-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyDPQMOTFFCMIEPQ-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.86
Rot. Bonds4

About 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione

1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione (PubChem CID 69189388) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione
PubChem CID69189388
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione
SMILESO=C1CC(=O)N(Cc2ccccc2)C(Cc2ccc(F)c(F)c2)=N1
InChIInChI=1S/C18H14F2N2O2/c19-14-7-6-13(8-15(14)20)9-16-21-17(23)10-18(24)22(16)11-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyDPQMOTFFCMIEPQ-UHFFFAOYSA-N
XLogP2.86
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione?
The IUPAC name of 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione (CID 69189388) is 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione.
What is the SMILES notation for 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione?
The canonical SMILES for 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione is O=C1CC(=O)N(Cc2ccccc2)C(Cc2ccc(F)c(F)c2)=N1.
What is the InChIKey of 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione?
The InChIKey is DPQMOTFFCMIEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c19-14-7-6-13(8-15(14)20)9-16-21-17(23)10-18(24)22(16)11-12-4-2-1-3-5-12/h1-8H,9-11H2.
What are the key properties of 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione?
1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione has a molecular weight of 328.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dione is sourced from PubChem (CID 69189388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).